MMsINC Database Search


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MMsINC code: MMs02778415

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(C)C)C

InChI:

InChI=1/C24H26N2O3S/c1-18(2)20-13-7-9-15-22(20)25-24(27)21-14-8-10-16-23(21)26(30(3,28)29)17-19-11-5-4-6-12-19/h4-16,18H,17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.157 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.22724	SlogP: 5.2949	Reactive groups: 0

Topological Properties
Globularity: 0.185341	Sterimol/B1: 3.29127	Sterimol/B2: 4.29503	Sterimol/B3: 5.62239
Sterimol/B4: 7.82769	Sterimol/L: 14.213

Surface and Volume Properties
Accessible surface: 620.188	Positive charged surface: 366.547	Negative charged surface: 253.641	Volume: 406
Hydrophobic surface: 526.098	Hydrophilic surface: 94.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.